Commit 785af780 by Francois Gygi

Add test/siatom test of custom occupation numbers

parent 0af0f85d
include ../Makefile.inc
all: test.r
clean:
rm -f test.r test.xml
test.r: test.i
$(QBOX_CMD) $^ > $@
../potentials/Si_VBC_LDA-1.0.xml
\ No newline at end of file
../../xml/sample.xsd
\ No newline at end of file
../../xml/species.xsd
\ No newline at end of file
# Si atom with custom occupation numbers
set cell 16 0 0 0 16 0 0 0 16
species silicon Si_VBC_LDA-1.0.xml
atom Si silicon 0 0 0
set ecut 6
set nempty 2
set occ 2 0.666666666
set occ 3 0.666666666
set occ 4 0.666666666
randomize_wf
set wf_dyn JD
run 0 30 10
save test.xml
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